N2-[amino(imino)methyl]-arg-nal-cys-tyr-cit-lys-dglu-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula

C₈₄H₁₂₆N₃₀O₁₉S₂

SMILES

C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2C1)CCC(=O)O)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCNC(=N)N)NC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O

InChI

InChI=1S/C84H126N30O19S2/c85-32-4-3-13-53-69(122)107-58(30-31-65(117)118)78(131)114-38-10-19-64(114)77(130)110-60(41-46-23-28-51(116)29-24-46)73(126)106-54(15-6-34-98-80(89)90)68(121)104-56(17-9-37-101-84(96)133)70(123)111-62(75(128)102-52(66(86)119)14-5-33-97-79(87)88)43-134-135-44-63(76(129)109-59(40-45-21-26-50(115)27-22-45)72(125)105-55(67(120)103-53)16-8-36-100-83(95)132)112-74(127)61(42-47-20-25-48-11-1-2-12-49(48)39-47)108-71(124)57(113-82(93)94)18-7-35-99-81(91)92/h1-2,11-12,20-29,39,52-64,115-116H,3-10,13-19,30-38,40-44,85H2,(H2,86,119)(H,102,128)(H,103,120)(H,104,121)(H,105,125)(H,106,126)(H,107,122)(H,108,124)(H,109,129)(H,110,130)(H,111,123)(H,112,127)(H,117,118)(H4,87,88,97)(H4,89,90,98)(H4,91,92,99)(H4,93,94,113)(H3,95,100,132)(H3,96,101,133)/t52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-/m0/s1

InChIKey

BSPJCSNIBJCPKW-XYDKDJNXSA-N

Compound name

3-[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(4-aminobutyl)-20-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-26-(3-carbamimidamidopropyl)-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-2,5-dicarbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]propanoic acid

Related CIDs

• CID 16131677